Quantification of ion-induced molecular fragmentation of isolated 2-deoxy-D-ribose molecules

Recent experiments on low energy ion-induced damage to DNA building blocks indicate that ion induced DNA damage is dominated by deoxyribose disintegration (Phys. Rev. Lett., 2005, 95, 153201). We have studied interactions of keV H+ and He(q+) with isolated deoxyribose molecules by means of high resolution time-of-flight spectrometry. Extensive statistical fragmentation of the molecules is observed. The fragment distribution is found to follow a power law dependence. The exponent can be used to characterize and quantify the molecular damage.     

Cross sections for energetic heavy-ion impact on protonated water clusters

Energetic impact of multiple ionized oxygen on protonated water clusters in the range of eight to twenty-one water molecules is investigated on the ZERNIKE--LEIF facility. The target water clusters are stored in a Paul trap and thermalized by cold buffer gas. This well-controlled approach allows for a direct measurement of the total inelastic cross section leading to trap-loss processes of the target ions.     

Quantum computing by an optimal control algorithm for unitary transformations

Quantum computation is based on implementing selected unitary transformations representing algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The approach is independent of the physical implementation of the quantum computer and it is illustrated for one and two qubit gates in model molecular systems, where only part of the Hilbert space is used for computation.     

Reduction of FeO/Pt(1 1 1) thin films by exposure to atomic hydrogen

Using scanning tunneling microscopy (STM), X-ray photoemission spectroscopy (XPS) and density functional theory (DFT) calculations we have studied the reduction of ultra-thin films of FeO(1 1 1) grown on Pt(1 1 1) after exposure to atomic hydrogen at room temperature. A number of new ordered, partly-reduced FeO_x structures are identified and as a general trend we reveal that all the reduced FeO_x structures incorporate 2-fold coordinated Fe atoms as opposed to the original 3-fold coordinated Fe atoms in the FeO film. We find that when all the Fe atoms are 2-fold O-coordinated the FeO_x surface structure is resistant to further reduction at room temperature. We observe that water easily dissociates on the most heavily reduced FeO_x, structure in contrast to the initially inert FeO film, and reveal that it is possible to partially re-oxidize the FeO_x film by heating the surface slightly in the presence of water.     

Interactions of neutral and singly charged keV atomic particles with gas-phase adenine molecules

KeV atomic particles traversing biological matter are subject to charge exchange and screening effects which dynamically change this particle's effective charge. The understanding of the collision cascade along the track thus requires a detailed knowledge of the interaction dynamics of radiobiologically relevant molecules, such as DNA building blocks or water, not only with ionic but also with neutral species. We have studied collisions of keV H(+), He(+), and C(+) ions and H(0), He(0), and C(0) atoms with the DNA base adenine by means of high resolution time-of-flight spectrometry. For H(0) and H(+) we find qualitatively very similar fragmentation patterns, while for carbon, strong differences are observed when comparing C(0) and C(+) impact. For collisions with He(0) and He(+) projectiles, a pronounced delayed fragmentation channel is observed, which has not been reported before.     

Bridging the pressure gap in model systems for heterogeneous catalysis with high-pressure scanning tunneling microscopy

A high-pressure scanning tunneling microscope (HP-STM) enabling imaging with atomic resolution over the entire pressure range from ultrahigh vacuum (UHV) to one bar has been developed. By means of this HP-STM we have studied the adsorption of hydrogen on Cu(110), CO on Pt(110) and Pt(111), and NO on Pd(111) at high pressures. For all of these adsorption systems we find that the adsorption structures formed at high pressures are identical to high-coverage structures formed at lower pressures and temperatures. We thus conclude that for these systems the so-called pressure gap can be bridged, i.e. the results obtained under conventional surface science conditions can be extrapolated to higher pressures. Finally, we use the HP-STM to image the CO-induced phase separation of a Au/Ni(111) surface alloy in real time, whereby demonstrating the importance of catalyst stability in the study of bimetallic systems.     

Parameters affecting microwave-assisted extraction of organophosphorus pesticides from agricultural soil

This work describes an optimised method for the determination of six representative organophosphorus pesticides (OPPs) (diazinon, parathion, methyl pirimiphos, methyl parathion, ethoprophos, and fenitrothion) in agricultural soils. The method is based on microwave-assisted extraction using a water-methanol modified mixture for desorption and simultaneous partitioning on n-hexane (MAEP), together with gas chromatography-flame photometric detection (GC-FPD). To improve GC-FPD signals (peak intensity and shape) olive oil was used effectively as a "matrix mimic". The optimisation of the extraction method was achieved in two steps: an initial approach through experimental design and principal component analysis where recovery of compounds using a water-methanol mixture ranged from 54 to 77%, and the second one by studying the addition of KH2PO4 to the extracting solution where recoveries were significantly increased, molecular replacing of OPPs from adsorption sites by phosphate being the probable extraction mechanism. Under optimised conditions, recoveries of pesticides from different soils were higher than 73%, except for methyl parathion in some soils, with SD equal or lower than 11% and detection limits ranging from 0.004 to 0.012 microg g(-1). The proposed method was used to determine OPPs in soil samples from different agricultural zones of Chile.     

On the equality of Hausdorff and box counting dimensions

By viewing the covers of a fractal as a statistical mechanical system, the exact capacity of a multifractal is computed. The procedure can be extended to any multifractal described by a scaling function to show why the capacity and Hausdorff dimension are expected to be equal.